Information card for entry 4035717

Structure parameters

• Formula: C18 H16 N4 O3 S
• Calculated formula: C18 H16 N4 O3 S
• SMILES: S(C)(C)=O.c1ccccc1c1c2c(c3c(cc4c(c3)OCO4)n1)[nH]nn2
• Title of publication: Copper-Catalyzed Multicomponent Domino Reaction of 2-Bromobenzaldehydes, Aryl Methyl Ketones, and Sodium Azide: Access to 1 H-[1,2,3]Triazolo[4,5- c]quinoline Derivatives.
• Authors of publication: Xu, Cheng; Jiang, Shi-Fen; Wu, Yan-Dong; Jia, Feng-Cheng; Wu, An-Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14802 - 14810
• a: 8.062 ± 0.0013 Å
• b: 19.221 ± 0.003 Å
• c: 11.3185 ± 0.0018 Å
• α: 90°
• β: 101.069 ± 0.003°
• γ: 90°
• Cell volume: 1721.3 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No